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Summary Geometry Related PDB entries

MDY

Summary

Name:	(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
Formula:	C18 H15 Cl N2 O3
Formal charge:	0
Formula weight:	342.776 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide
OpenEye OEToolkits	1.5.0	(Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2ccccc2OC
SMILES_CANONICAL	CACTVS	3.341	COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2
SMILES	CACTVS	3.341	COc1ccccc1c2ccc(NC(=O)C(C#N)=C(C)O)c(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C/C(=C(\C#N)/C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)/O
SMILES	OpenEye OEToolkits	1.5.0	CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O
InChI	InChI	1.03	InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-
InChIKey	InChI	1.03	YUDQXOMZBLEWBH-KAMYIIQDSA-N

218853

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